Summary

IMPPAT Phytochemical identifier: IMPHY014678

Phytochemical name: (2S)-4-[(E)-2-(carboxymethylamino)vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Synonymous chemical names:
portulacaxanthin 3

External chemical identifiers:
CID:135809744

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Chemical structure information

SMILES:
OC(=O)C/N=C/C=C1/C[C@H](NC(=C1)C(=O)O)C(=O)O

InChI:
InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b6-1+,12-2+/t8-/m0/s1

InChIKey:
ZZZQMKRQWYRKFG-DVOTVRLESA-N

DeepSMILES:
OC=O)C/N=C/C=C/C[C@H]NC=C/6)C=O)O))))C=O)O

Functional groups:
C/N=C/C=C1C=C(C(=O)O)NCC1, CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CNCC1

Scaffold Graph/Node level:
CC1CCNCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP-Likeness score: 1.738

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Chemical structure download